def test_nto(self):
mf = scf.RHF(mol).run()
td = rks.TDA(mf).run()
w, nto = td.get_nto(state=1)
self.assertAlmostEqual(w[0], 0.99997335352278072, 9)
self.assertAlmostEqual(lib.finger(w), 0.99998775067586554, 9)
pmol = copy.copy(mol)
pmol.symmetry = True
pmol.build(0, 0)
mf = scf.RHF(mol).run()
td = rks.TDA(mf).run()
w, nto = td.get_nto(state=0)
self.assertAlmostEqual(w[0], 0.99997335352278072, 9)
self.assertAlmostEqual(lib.finger(w), 0.99998775067586554, 9)
def test_tda_with_wfnsym(self):
pmol = mol.copy()
pmol.symmetry = True
pmol.build(0, 0)
mf = dft.RKS(pmol).run()
td = rks.TDA(mf)
td.wfnsym = 'A2'
es = td.kernel(nstates=3)[0]
self.assertTrue(len(es) == 2) # At most 2 states due to symmetry subspace size
self.assertAlmostEqual(lib.fp(es), 2.1857694738741071, 6)
note_args = []
def temp_logger_note(rec, msg, *args):
note_args.append(args)
with lib.temporary_env(lib.logger.Logger, note=temp_logger_note):
td.analyze()
ref = [(),
(1, 'A2', 38.42106241429979, 32.26985141807447, 0.0),
(2, 'A2', 38.972172173478356, 31.813519911465608, 0.0)]
self.assertEqual(note_args[1][1], 'A2')
self.assertEqual(note_args[2][1], 'A2')
self.assertAlmostEqual(abs(numpy.append(ref[1][2:], ref[2][2:]) -
numpy.append(note_args[1][2:], note_args[2][2:])).max(),
0, 7)
def test_tda_lda_triplet(self):
td = rks.TDA(mf_lda)
td.singlet = False
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -39.988118769202416, 6)
ref = [9.0139312, 9.0139312, 12.42444659]
self.assertAlmostEqual(abs(es[:3] - ref).max(), 0, 6)
def test_tda_b3lypg(self):
mf = dft.RKS(mol)
mf.xc = 'b3lypg'
mf.grids.prune = None
mf.scf()
td = rks.TDA(mf)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.385520327568869, 6)
def test_nto(self):
mf = scf.RHF(mol).run()
td = rks.TDA(mf).run()
w, nto = td.get_nto(state=3)
self.assertAlmostEqual(w[0], 0.98655300613468389, 9)
self.assertAlmostEqual(lib.fp(w), 0.98625701534112464, 9)
w, nto = td.get_nto(state=0)
self.assertAlmostEqual(w[0], 0.99997335352278072, 9)
self.assertAlmostEqual(lib.fp(w), 0.99998775067586554, 9)
pmol = copy.copy(mol)
pmol.symmetry = True
pmol.build(0, 0)
mf = scf.RHF(pmol).run()
td = rks.TDA(mf).run(nstates=3)
w, nto = td.get_nto(state=-1)
self.assertAlmostEqual(w[0], 0.98655300613468389, 9)
self.assertAlmostEqual(lib.fp(w), 0.98625701534112464, 9)
def test_tda_lda_xcfun(self):
mf = dft.RKS(mol)
mf.xc = 'lda,vwn'
mf.grids.prune = None
mf._numint.libxc = dft.xcfun
mf.scf()
td = rks.TDA(mf)
es = td.kernel(nstates=5)[0] * 27.2114
dft.numint.NumInt.libxc = dft.libxc
self.assertAlmostEqual(lib.fp(es), -41.201828219760415, 6)
def test_tda_lda_xcfun(self):
mf = dft.RKS(mol)
mf.xc = 'lda,vwn'
mf.grids.prune = None
mf._numint.libxc = dft.xcfun
mf.scf()
td = rks.TDA(mf)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.201828219760415, 6)
ref = [9.68872769, 9.68872769, 15.07122478]
self.assertAlmostEqual(abs(es[:3] - ref).max(), 0, 6)
def test_tda_with_wfnsym(self):
pmol = mol.copy()
pmol.symmetry = True
pmol.build(0, 0)
mf = dft.RKS(pmol).run()
td = rks.TDA(mf)
td.wfnsym = 'A2'
es = td.kernel(nstates=3)[0]
self.assertAlmostEqual(lib.finger(es), 2.1857694738741071, 6)
td.analyze()
def TDA(mf):
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf)
if getattr(mf, 'xc', None):
return uks.TDA(mf)
else:
return uhf.TDA(mf)
else:
mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'xc', None):
return rks.TDA(mf)
else:
return rhf.TDA(mf)
def TDA(mf):
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf)
if isinstance(mf, dft.rks.KohnShamDFT):
return uks.TDA(mf)
else:
return uhf.TDA(mf)
else:
mf = scf.addons.convert_to_rhf(mf)
if isinstance(mf, dft.rks.KohnShamDFT):
return rks.TDA(mf)
else:
return rhf.TDA(mf)
def test_tda_b3lyp_triplet(self):
td = rks.TDA(mf_b3lyp)
td.singlet = False
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -40.020204585289648, 6)
td.analyze()
def test_tda_b3lyp_xcfun(self):
with lib.temporary_env(dft.numint.NumInt, libxc=dft.xcfun):
td = rks.TDA(mf_b3lyp1)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.393122257109056, 6)
def test_tda_lda(self):
td = rks.TDA(mf_lda)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.201828219760415, 6)
def test_tda_lda_triplet(self):
td = rks.TDA(mf_lda)
td.singlet = False
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -39.988118769202416, 6)
def test_tda_b3lyp_xcfun(self):
td = rks.TDA(mf_b3lyp1)
es = td.kernel(nstates=5)[0] * 27.2114
dft.numint.NumInt.libxc = dft.libxc
self.assertAlmostEqual(lib.finger(es), -41.393122257109056, 6)
